2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

C13H27ClN2O4 — CID 122155477

IUPAC2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCOC(=O)N(C)C.Cl
InChIInChI=1S/C13H26N2O4.ClH/c1-10(2)7-11(9-14)8-12(16)18-5-6-19-13(17)15(3)4;/h10-11H,5-9,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeyKJMVCSHLUXYPFU-MERQFXBCSA-N
MW310.82 g/mol
LogP1.66
Rot. Bonds8

About 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride

2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (PubChem CID 122155477) has the molecular formula C13H27ClN2O4 and a molecular weight of 310.82 g/mol. Its IUPAC name is 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.

Molecular Properties

Compound Name2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
PubChem CID122155477
Molecular FormulaC13H27ClN2O4
Molecular Weight310.82 g/mol
Exact Mass310.17
IUPAC Name2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
SMILESCC(C)C[C@H](CN)CC(=O)OCCOC(=O)N(C)C.Cl
InChIInChI=1S/C13H26N2O4.ClH/c1-10(2)7-11(9-14)8-12(16)18-5-6-19-13(17)15(3)4;/h10-11H,5-9,14H2,1-4H3;1H/t11-;/m0./s1
InChIKeyKJMVCSHLUXYPFU-MERQFXBCSA-N
XLogP1.66
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The IUPAC name of 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride (CID 122155477) is 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride.
What is the SMILES notation for 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The canonical SMILES for 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is CC(C)C[C@H](CN)CC(=O)OCCOC(=O)N(C)C.Cl.
What is the InChIKey of 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
The InChIKey is KJMVCSHLUXYPFU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H26N2O4.ClH/c1-10(2)7-11(9-14)8-12(16)18-5-6-19-13(17)15(3)4;/h10-11H,5-9,14H2,1-4H3;1H/t11-;/m0./s1.
What are the key properties of 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride?
2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride has a molecular weight of 310.82 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylcarbamoyloxy)ethyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride is sourced from PubChem (CID 122155477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).